[gmx-users] Simulating an alkanethiol SAM on gold: atom type not recognized when running pdb2gmx

Hello GROMACS users, I wish to simulate an alkanethiol self-assembled monolayer on a gold surface. The first molecule I am attempting to model is quite simple: CH3(CH2)11S. I have constructed a united atom force field based on parameters published by Hautman and Klein (J. Chem. Phys. 1989) to

Re: [gmx-users] Simulating an alkanethiol SAM on gold: atom type not recognized when running pdb2gmx

Olivia Waring wrote: Hello GROMACS users, I wish to simulate an alkanethiol self-assembled monolayer on a gold surface. The first molecule I am attempting to model is quite simple: CH3(CH2)11S. I have constructed a united atom force field based on parameters published by Hautman and Klein